[4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)

C36H26F6O12Y4-4 — CID 160922306

IUPAC[4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)
SMILESO=C(Oc1c[c-]c(OC(F)(F)F)[c-]c1)c1ccc(OCOCC2CO2)cc1.O=C(Oc1ccc(OCOCC2CO2)cc1)c1c[c-]c(OC(F)(F)F)[c-]c1.[Y].[Y].[Y].[Y]
InChIInChI=1S/2C18H13F3O6.4Y/c19-18(20,21)27-15-3-1-12(2-4-15)17(22)26-14-7-5-13(6-8-14)25-11-23-9-16-10-24-16;19-18(20,21)27-15-7-5-14(6-8-15)26-17(22)12-1-3-13(4-2-12)25-11-23-9-16-10-24-16;;;;/h1-2,5-8,16H,9-11H2;1-6,16H,9-11H2;;;;/q2*-2;;;;
InChIKeyYJUVMHCXKCUZPV-UHFFFAOYSA-N
MW1120.20 g/mol
LogP6.30
Rot. Bonds16

About [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)

[4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium) (PubChem CID 160922306) has the molecular formula C36H26F6O12Y4-4 and a molecular weight of 1120.20 g/mol. Its IUPAC name is [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium).

Molecular Properties

Compound Name[4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)
PubChem CID160922306
Molecular FormulaC36H26F6O12Y4-4
Molecular Weight1120.20 g/mol
Exact Mass1119.76
IUPAC Name[4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)
SMILESO=C(Oc1c[c-]c(OC(F)(F)F)[c-]c1)c1ccc(OCOCC2CO2)cc1.O=C(Oc1ccc(OCOCC2CO2)cc1)c1c[c-]c(OC(F)(F)F)[c-]c1.[Y].[Y].[Y].[Y]
InChIInChI=1S/2C18H13F3O6.4Y/c19-18(20,21)27-15-3-1-12(2-4-15)17(22)26-14-7-5-13(6-8-14)25-11-23-9-16-10-24-16;19-18(20,21)27-15-7-5-14(6-8-15)26-17(22)12-1-3-13(4-2-12)25-11-23-9-16-10-24-16;;;;/h1-2,5-8,16H,9-11H2;1-6,16H,9-11H2;;;;/q2*-2;;;;
InChIKeyYJUVMHCXKCUZPV-UHFFFAOYSA-N
XLogP6.30
TPSA133.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.20
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium) with MolForge

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Related Compounds

bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[4-(trifluoromethoxy)phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 59318850
[7-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-9-(trifluoromethyl)-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790874
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
[3-bromo-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791149
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59791065

Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)?
The IUPAC name of [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium) (CID 160922306) is [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium).
What is the SMILES notation for [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)?
The canonical SMILES for [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium) is O=C(Oc1c[c-]c(OC(F)(F)F)[c-]c1)c1ccc(OCOCC2CO2)cc1.O=C(Oc1ccc(OCOCC2CO2)cc1)c1c[c-]c(OC(F)(F)F)[c-]c1.[Y].[Y].[Y].[Y].
What is the InChIKey of [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)?
The InChIKey is YJUVMHCXKCUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13F3O6.4Y/c19-18(20,21)27-15-3-1-12(2-4-15)17(22)26-14-7-5-13(6-8-14)25-11-23-9-16-10-24-16;19-18(20,21)27-15-7-5-14(6-8-15)26-17(22)12-1-3-13(4-2-12)25-11-23-9-16-10-24-16;;;;/h1-2,5-8,16H,9-11H2;1-6,16H,9-11H2;;;;/q2*-2;;;;.
What are the key properties of [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium)?
[4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium) has a molecular weight of 1120.20 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-ylmethoxymethoxy)phenyl] 4-(trifluoromethoxy)benzene-3,5-diide-1-carboxylate;[4-(trifluoromethoxy)benzene-3,5-diid-1-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate;tetrakis(yttrium) is sourced from PubChem (CID 160922306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).